Npc145373
| Internal ID | 9b13abc3-5da5-4875-9246-ff81735e3a1c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | (2Z)-3,7-dimethylocta-2,6-dienal;(2E)-3,7-dimethylocta-2,6-dienal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/2C10H16O/c2*1-9(2)5-4-6-10(3)7-8-11/h2*5,7-8H,4,6H2,1-3H3/b10-7+;10-7- |
| InChI Key | YKXLOLXPAVQFLX-WPZRUTIUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 5.76 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| Npc145373 |
| SCHEMBL3643082 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | + | 0.9449 | 94.49% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Nucleus | 0.6105 | 61.05% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.9100 | 91.00% |
| OATP1B3 inhibitior | + | 0.9106 | 91.06% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5923 | 59.23% |
| P-glycoprotein inhibitior | - | 0.9672 | 96.72% |
| P-glycoprotein substrate | - | 0.9698 | 96.98% |
| CYP3A4 substrate | - | 0.6429 | 64.29% |
| CYP2C9 substrate | + | 0.5960 | 59.60% |
| CYP2D6 substrate | - | 0.8615 | 86.15% |
| CYP3A4 inhibition | - | 0.9724 | 97.24% |
| CYP2C9 inhibition | - | 0.8689 | 86.89% |
| CYP2C19 inhibition | - | 0.8809 | 88.09% |
| CYP2D6 inhibition | - | 0.9409 | 94.09% |
| CYP1A2 inhibition | - | 0.7393 | 73.93% |
| CYP2C8 inhibition | - | 0.9854 | 98.54% |
| CYP inhibitory promiscuity | - | 0.8047 | 80.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.6079 | 60.79% |
| Eye corrosion | + | 0.6614 | 66.14% |
| Eye irritation | + | 0.9450 | 94.50% |
| Skin irritation | + | 0.8470 | 84.70% |
| Skin corrosion | - | 0.5475 | 54.75% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4422 | 44.22% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | + | 0.8942 | 89.42% |
| Respiratory toxicity | - | 0.9333 | 93.33% |
| Reproductive toxicity | - | 0.9348 | 93.48% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6625 | 66.25% |
| Acute Oral Toxicity (c) | III | 0.7851 | 78.51% |
| Estrogen receptor binding | - | 0.8345 | 83.45% |
| Androgen receptor binding | - | 0.8000 | 80.00% |
| Thyroid receptor binding | - | 0.8090 | 80.90% |
| Glucocorticoid receptor binding | - | 0.6972 | 69.72% |
| Aromatase binding | - | 0.6716 | 67.16% |
| PPAR gamma | - | 0.5790 | 57.90% |
| Honey bee toxicity | - | 0.9271 | 92.71% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9186 | 91.86% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.42% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.22% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.91% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.28% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.61% | 99.17% |
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